element(s): ['O', 'Ti'] AFLOW prototype label: AB2_hP3_164_a_d Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0179', '1.6325922', '0.73037115'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.26962885]] spacegroup = 164 cell = [[3.0179, 0, 0], [-1.50895, 2.6135780660811, 0], [0, 0, 4.927]] ========================================= Step Time Energy fmax BFGS: 0 13:12:04 -69.459514 12.343514 BFGS: 1 13:12:05 -69.851260 10.278889 BFGS: 2 13:12:05 -69.731953 8.547186 BFGS: 3 13:12:05 -69.376466 7.605131 BFGS: 4 13:12:05 -68.923480 6.896164 BFGS: 5 13:12:05 -68.419163 5.810534 BFGS: 6 13:12:05 -67.949668 5.825319 BFGS: 7 13:12:05 -67.398049 5.040052 BFGS: 8 13:12:05 -66.873138 4.753855 BFGS: 9 13:12:05 -66.324909 4.890239 BFGS: 10 13:12:05 -65.745121 4.584973 BFGS: 11 13:12:05 -65.160543 3.900546 BFGS: 12 13:12:05 -64.592064 3.644585 BFGS: 13 13:12:05 -64.018190 3.397779 BFGS: 14 13:12:05 -63.440092 3.160478 BFGS: 15 13:12:05 -62.859551 3.274420 BFGS: 16 13:12:05 -62.255956 3.039579 BFGS: 17 13:12:05 -61.652775 2.496694 BFGS: 18 13:12:05 -61.065413 2.296742 BFGS: 19 13:12:05 -60.480270 2.106213 BFGS: 20 13:12:05 -59.898470 1.930991 BFGS: 21 13:12:05 -59.320849 1.534833 BFGS: 22 13:12:05 -58.757682 1.378305 BFGS: 23 13:12:05 -58.200512 1.230090 BFGS: 24 13:12:05 -57.649785 1.090103 BFGS: 25 13:12:05 -57.106066 0.957479 BFGS: 26 13:12:05 -56.569384 0.832136 BFGS: 27 13:12:05 -56.039948 0.713619 BFGS: 28 13:12:05 -55.517495 0.601810 BFGS: 29 13:12:05 -55.002596 0.495972 BFGS: 30 13:12:05 -54.495214 0.448131 BFGS: 31 13:12:05 -53.995011 0.404788 BFGS: 32 13:12:05 -53.502008 0.348034 BFGS: 33 13:12:05 -53.015760 0.276356 BFGS: 34 13:12:05 -52.535602 0.187626 BFGS: 35 13:12:05 -52.275237 0.114944 BFGS: 36 13:12:05 -52.254208 0.087080 BFGS: 37 13:12:05 -52.258076 0.016554 BFGS: 38 13:12:05 -52.285286 0.003094 BFGS: 39 13:12:05 -52.298937 0.001713 BFGS: 40 13:12:05 -52.300173 0.001885 BFGS: 41 13:12:05 -52.301179 0.001925 BFGS: 42 13:12:05 -52.302290 0.002325 BFGS: 43 13:12:05 -52.302552 0.002513 BFGS: 44 13:12:05 -52.301434 0.001409 BFGS: 45 13:12:05 -52.300270 0.000293 BFGS: 46 13:12:05 -52.299940 0.000030 BFGS: 47 13:12:05 -52.299941 0.000011 BFGS: 48 13:12:05 -52.299953 0.000001 BFGS: 49 13:12:05 -52.299956 0.000001 BFGS: 50 13:12:05 -52.299954 0.000001 BFGS: 51 13:12:05 -52.299946 0.000001 BFGS: 52 13:12:05 -52.299952 0.000000 BFGS: 53 13:12:05 -52.299951 0.000000 BFGS: 54 13:12:05 -52.299952 0.000001 BFGS: 55 13:12:05 -52.299951 0.000000 BFGS: 56 13:12:05 -52.299951 0.000000 BFGS: 57 13:12:05 -52.299953 0.000001 BFGS: 58 13:12:05 -52.299953 0.000000 BFGS: 59 13:12:05 -52.299953 0.000000 BFGS: 60 13:12:05 -52.299953 0.000000 BFGS: 61 13:12:05 -52.299953 0.000000 BFGS: 62 13:12:05 -52.299953 0.000000 BFGS: 63 13:12:05 -52.299953 0.000000 BFGS: 64 13:12:05 -52.299953 0.000000 BFGS: 65 13:12:05 -52.299953 0.000000 BFGS: 66 13:12:05 -52.299954 0.000000 BFGS: 67 13:12:05 -52.299954 0.000000 BFGS: 68 13:12:05 -52.299954 0.000000 BFGS: 69 13:12:05 -52.299955 0.000000 BFGS: 70 13:12:05 -52.299954 0.000001 BFGS: 71 13:12:05 -52.299954 0.000000 BFGS: 72 13:12:05 -52.299955 0.000000 BFGS: 73 13:12:05 -52.299954 0.000000 BFGS: 74 13:12:05 -52.299954 0.000000 BFGS: 75 13:12:05 -52.299955 0.000001 BFGS: 76 13:12:05 -52.299954 0.000001 BFGS: 77 13:12:05 -52.299954 0.000000 BFGS: 78 13:12:05 -52.299955 0.000000 BFGS: 79 13:12:05 -52.299954 0.000001 BFGS: 80 13:12:05 -52.299954 0.000000 BFGS: 81 13:12:05 -52.299954 0.000000 BFGS: 82 13:12:05 -52.299955 0.000001 BFGS: 83 13:12:05 -52.299955 0.000001 BFGS: 84 13:12:05 -52.299954 0.000000 BFGS: 85 13:12:05 -52.299954 0.000000 BFGS: 86 13:12:05 -52.299955 0.000001 BFGS: 87 13:12:05 -52.299954 0.000001 BFGS: 88 13:12:05 -52.299954 0.000000 BFGS: 89 13:12:05 -52.299955 0.000000 BFGS: 90 13:12:05 -52.299954 0.000000 BFGS: 91 13:12:05 -52.299954 0.000000 BFGS: 92 13:12:05 -52.299955 0.000000 BFGS: 93 13:12:05 -52.299954 0.000000 BFGS: 94 13:12:05 -52.299954 0.000000 BFGS: 95 13:12:05 -52.299955 0.000001 BFGS: 96 13:12:05 -52.299954 0.000001 BFGS: 97 13:12:05 -52.299954 0.000000 BFGS: 98 13:12:05 -52.299954 0.000000 BFGS: 99 13:12:05 -52.299955 0.000000 BFGS: 100 13:12:05 -52.299955 0.000000 BFGS: 101 13:12:05 -52.299954 0.000000 BFGS: 102 13:12:05 -52.299954 0.000000 BFGS: 103 13:12:05 -52.299955 0.000000 BFGS: 104 13:12:05 -52.299954 0.000000 BFGS: 105 13:12:05 -52.299954 0.000000 BFGS: 106 13:12:05 -52.299955 0.000001 BFGS: 107 13:12:05 -52.299954 0.000001 BFGS: 108 13:12:05 -52.299954 0.000000 BFGS: 109 13:12:05 -52.299955 0.000000 BFGS: 110 13:12:05 -52.299954 0.000001 BFGS: 111 13:12:05 -52.299954 0.000000 BFGS: 112 13:12:05 -52.299954 0.000000 BFGS: 113 13:12:05 -52.299955 0.000001 BFGS: 114 13:12:05 -52.299953 0.000001 BFGS: 115 13:12:05 -52.299954 0.000000 BFGS: 116 13:12:05 -52.299954 0.000000 BFGS: 117 13:12:05 -52.299954 0.000000 BFGS: 118 13:12:05 -52.299955 0.000001 BFGS: 119 13:12:05 -52.299971 0.141808 BFGS: 120 13:12:05 -51.985809 0.120045 BFGS: 121 13:12:05 -52.059334 0.034745 BFGS: 122 13:12:05 -52.163466 0.038108 BFGS: 123 13:12:05 -52.254181 0.033726 BFGS: 124 13:12:05 -52.305696 0.006819 BFGS: 125 13:12:05 -52.305190 0.003410 BFGS: 126 13:12:05 -52.300664 0.003781 BFGS: 127 13:12:05 -52.299062 0.001833 BFGS: 128 13:12:05 -52.299469 0.000274 BFGS: 129 13:12:05 -52.299886 0.000011 BFGS: 130 13:12:05 -52.299953 0.000002 BFGS: 131 13:12:05 -52.299957 0.000000 BFGS: 132 13:12:05 -52.299954 0.000001 BFGS: 133 13:12:05 -52.278215 0.004097 BFGS: 134 13:12:05 -52.299953 0.000001 BFGS: 135 13:12:05 -52.299954 0.000001 BFGS: 136 13:12:05 -52.299954 0.000001 BFGS: 137 13:12:05 -52.299951 0.000001 BFGS: 138 13:12:05 -52.299953 0.000001 BFGS: 139 13:12:05 -52.299955 0.000000 BFGS: 140 13:12:05 -52.299954 0.000000 BFGS: 141 13:12:05 -52.299954 0.000001 BFGS: 142 13:12:05 -52.299953 0.000001 BFGS: 143 13:12:05 -52.299954 0.000000 BFGS: 144 13:12:05 -52.299955 0.000000 BFGS: 145 13:12:05 -52.299954 0.000001 BFGS: 146 13:12:05 -52.299954 0.000000 BFGS: 147 13:12:05 -52.299954 0.000000 BFGS: 148 13:12:05 -52.299954 0.000001 BFGS: 149 13:12:05 -52.299955 0.000000 BFGS: 150 13:12:05 -52.299954 0.000001 BFGS: 151 13:12:05 -52.299955 0.000000 BFGS: 152 13:12:05 -52.299954 0.000001 BFGS: 153 13:12:05 -52.299955 0.000000 BFGS: 154 13:12:05 -52.299954 0.000001 BFGS: 155 13:12:05 -52.299955 0.000000 BFGS: 156 13:12:05 -52.299954 0.000001 BFGS: 157 13:12:05 -52.299955 0.000000 BFGS: 158 13:12:05 -52.299954 0.000000 BFGS: 159 13:12:05 -52.299954 0.000001 BFGS: 160 13:12:05 -52.299955 0.000000 BFGS: 161 13:12:05 -52.299954 0.000001 BFGS: 162 13:12:05 -52.299955 0.000000 BFGS: 163 13:12:05 -52.299954 0.000001 BFGS: 164 13:12:05 -52.299955 0.000000 BFGS: 165 13:12:05 -52.299954 0.000001 BFGS: 166 13:12:05 -52.299972 0.141808 BFGS: 167 13:12:05 -52.063039 0.045315 BFGS: 168 13:12:05 -52.110977 0.036644 BFGS: 169 13:12:05 -52.295279 0.017378 BFGS: 170 13:12:05 -52.295696 0.011073 BFGS: 171 13:12:05 -52.298709 0.000737 BFGS: 172 13:12:05 -52.298728 0.000729 BFGS: 173 13:12:05 -52.300235 0.000170 BFGS: 174 13:12:05 -52.299969 0.000026 BFGS: 175 13:12:05 -52.299951 0.000001 BFGS: 176 13:12:05 -52.299955 0.000000 BFGS: 177 13:12:05 -52.299954 0.000000 BFGS: 178 13:12:05 -52.299955 0.000000 BFGS: 179 13:12:05 -52.299956 0.000001 BFGS: 180 13:12:05 -52.299954 0.000000 BFGS: 181 13:12:05 -52.299939 0.000003 BFGS: 182 13:12:05 -52.299953 0.000001 BFGS: 183 13:12:05 -52.299955 0.000001 BFGS: 184 13:12:05 -52.299954 0.000000 BFGS: 185 13:12:05 -52.299952 0.000001 BFGS: 186 13:12:05 -52.299953 0.000000 BFGS: 187 13:12:05 -52.299954 0.000000 BFGS: 188 13:12:05 -52.299955 0.000000 BFGS: 189 13:12:05 -52.299954 0.000001 BFGS: 190 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0.000000 BFGS: 216 13:12:06 -52.299955 0.000000 BFGS: 217 13:12:06 -52.299954 0.000000 BFGS: 218 13:12:06 -52.299971 0.141808 BFGS: 219 13:12:06 -51.912483 0.068771 BFGS: 220 13:12:06 -52.015768 0.042676 BFGS: 221 13:12:06 -52.230307 0.040780 BFGS: 222 13:12:06 -52.284535 0.018597 BFGS: 223 13:12:06 -52.305167 0.007108 BFGS: 224 13:12:06 -52.300879 0.006906 BFGS: 225 13:12:06 -52.297045 0.003631 BFGS: 226 13:12:06 -52.298001 0.001203 BFGS: 227 13:12:06 -52.299616 0.000072 BFGS: 228 13:12:06 -52.299927 0.000005 BFGS: 229 13:12:06 -52.299953 0.000000 BFGS: 230 13:12:06 -52.299953 0.000000 BFGS: 231 13:12:06 -52.299954 0.000000 BFGS: 232 13:12:06 -52.299954 0.000001 BFGS: 233 13:12:06 -52.299952 0.000001 BFGS: 234 13:12:06 -52.299953 0.000000 BFGS: 235 13:12:06 -52.299953 0.000000 BFGS: 236 13:12:06 -52.299954 0.000000 BFGS: 237 13:12:06 -52.299955 0.000000 BFGS: 238 13:12:06 -52.299954 0.000001 BFGS: 239 13:12:06 -52.299954 0.000000 BFGS: 240 13:12:06 -52.299954 0.000000 BFGS: 241 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13:12:06 -52.299590 0.000104 BFGS: 293 13:12:06 -52.299590 0.000097 BFGS: 294 13:12:06 -52.299590 0.000050 BFGS: 295 13:12:06 -52.299590 0.000050 BFGS: 296 13:12:06 -52.299590 0.000050 BFGS: 297 13:12:06 -52.299590 0.000050 BFGS: 298 13:12:06 -52.299591 0.000050 BFGS: 299 13:12:06 -52.299590 0.000050 BFGS: 300 13:12:06 -52.299591 0.000050 BFGS: 301 13:12:06 -52.299589 0.000049 BFGS: 302 13:12:06 -52.299590 0.000050 BFGS: 303 13:12:06 -52.299593 0.000051 BFGS: 304 13:12:06 -52.299604 0.000055 BFGS: 305 13:12:06 -52.299619 0.000057 BFGS: 306 13:12:06 -52.299667 0.000058 BFGS: 307 13:12:06 -52.299757 0.000052 BFGS: 308 13:12:06 -52.299899 0.000040 BFGS: 309 13:12:06 -52.299984 0.000021 BFGS: 310 13:12:06 -52.299986 0.000006 BFGS: 311 13:12:06 -52.299960 0.000001 BFGS: 312 13:12:06 -52.299954 0.000001 BFGS: 313 13:12:06 -52.299950 0.000000 BFGS: 314 13:12:06 -52.299951 0.000000 BFGS: 315 13:12:06 -52.299952 0.000001 BFGS: 316 13:12:06 -52.299953 0.000000 BFGS: 317 13:12:06 -52.299954 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13:12:51 -52.299711 0.000032 BFGS: 9932 13:12:51 -52.299713 0.000033 BFGS: 9933 13:12:51 -52.299711 0.000032 BFGS: 9934 13:12:51 -52.299713 0.000033 BFGS: 9935 13:12:51 -52.299711 0.000032 BFGS: 9936 13:12:51 -52.299713 0.000033 BFGS: 9937 13:12:51 -52.299711 0.000032 BFGS: 9938 13:12:51 -52.299713 0.000033 BFGS: 9939 13:12:51 -52.299711 0.000032 BFGS: 9940 13:12:51 -52.299713 0.000033 BFGS: 9941 13:12:51 -52.299711 0.000032 BFGS: 9942 13:12:51 -52.299713 0.000033 BFGS: 9943 13:12:51 -52.299711 0.000032 BFGS: 9944 13:12:51 -52.299713 0.000033 BFGS: 9945 13:12:51 -52.299711 0.000032 BFGS: 9946 13:12:51 -52.299713 0.000033 BFGS: 9947 13:12:51 -52.299711 0.000032 BFGS: 9948 13:12:51 -52.299713 0.000033 BFGS: 9949 13:12:51 -52.299711 0.000032 BFGS: 9950 13:12:51 -52.299713 0.000033 BFGS: 9951 13:12:51 -52.299711 0.000032 BFGS: 9952 13:12:51 -52.299730 0.141773 BFGS: 9953 13:12:51 -52.299711 0.000032 BFGS: 9954 13:12:51 -52.299713 0.000033 BFGS: 9955 13:12:51 -52.299711 0.000032 BFGS: 9956 13:12:51 -52.299713 0.000033 BFGS: 9957 13:12:51 -52.299711 0.000032 BFGS: 9958 13:12:51 -52.299713 0.000033 BFGS: 9959 13:12:51 -52.299711 0.000032 BFGS: 9960 13:12:51 -52.299713 0.000033 BFGS: 9961 13:12:51 -52.299711 0.000032 BFGS: 9962 13:12:51 -52.299713 0.000033 BFGS: 9963 13:12:51 -52.299711 0.000032 BFGS: 9964 13:12:51 -52.299713 0.000033 BFGS: 9965 13:12:51 -52.299711 0.000032 BFGS: 9966 13:12:51 -52.299713 0.000033 BFGS: 9967 13:12:51 -52.299711 0.000032 BFGS: 9968 13:12:51 -52.299713 0.000033 BFGS: 9969 13:12:51 -52.299711 0.000032 BFGS: 9970 13:12:51 -52.299713 0.000033 BFGS: 9971 13:12:51 -52.299728 0.141773 BFGS: 9972 13:12:51 -52.299713 0.000033 BFGS: 9973 13:12:51 -52.299711 0.000032 BFGS: 9974 13:12:51 -52.299713 0.000033 BFGS: 9975 13:12:51 -52.299711 0.000032 BFGS: 9976 13:12:51 -52.299713 0.000033 BFGS: 9977 13:12:51 -52.299711 0.000032 BFGS: 9978 13:12:51 -52.299713 0.000033 BFGS: 9979 13:12:51 -52.299711 0.000032 BFGS: 9980 13:12:51 -52.299713 0.000033 BFGS: 9981 13:12:51 -52.299711 0.000032 BFGS: 9982 13:12:51 -52.299713 0.000033 BFGS: 9983 13:12:51 -52.299728 0.141773 BFGS: 9984 13:12:51 -52.299713 0.000033 BFGS: 9985 13:12:51 -52.299711 0.000032 BFGS: 9986 13:12:51 -52.299730 0.141773 BFGS: 9987 13:12:51 -52.299711 0.000032 BFGS: 9988 13:12:51 -52.299713 0.000033 BFGS: 9989 13:12:51 -52.299711 0.000032 BFGS: 9990 13:12:51 -52.299713 0.000033 BFGS: 9991 13:12:51 -52.299711 0.000032 BFGS: 9992 13:12:51 -52.299713 0.000033 BFGS: 9993 13:12:51 -52.299711 0.000032 BFGS: 9994 13:12:51 -52.299713 0.000033 BFGS: 9995 13:12:51 -52.299711 0.000032 BFGS: 9996 13:12:51 -52.299713 0.000033 BFGS: 9997 13:12:51 -52.299711 0.000032 BFGS: 9998 13:12:51 -52.299713 0.000033 BFGS: 9999 13:12:51 -52.299711 0.000032 BFGS: 10000 13:12:51 -52.299713 0.000033 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.893934922480804e-07 eV/Angstrom Maximum stress component: 1.1863875296777225e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.19124219] [0.66666667 0.33333333 0.80875781]] cellpar = Cell([[4.174798306261787, -7.378640594794256e-17, 7.050756095252093e-35], [-2.0873991531308933, 3.6154813888989534, 1.162272546566338e-34], [3.163037070118059e-35, 8.509251107812824e-34, 7.7204484606858355]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.59532967e-42 -4.29178049e-41 -3.89393492e-07] [ 1.59532967e-42 4.29178049e-41 3.89393492e-07]] stress = [1.18638753e-06 1.18638753e-06 1.17446670e-06 4.00112534e-40 1.76249748e-40 1.51787315e-22] energy per atom = -17.43323759846576 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0